REMARK Name = BDB022305 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.378 -2.821 -0.025 0.00 0.00 +0.042 A ATOM 2 C LIG 1 -2.743 -2.254 0.156 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -3.859 -3.106 0.223 0.00 0.00 +0.054 A ATOM 4 C LIG 1 -5.141 -2.542 0.340 0.00 0.00 +0.028 A ATOM 5 C LIG 1 -5.317 -1.155 0.415 0.00 0.00 +0.025 A ATOM 6 C LIG 1 -4.221 -0.296 0.405 0.00 0.00 +0.032 A ATOM 7 N LIG 1 -3.667 -4.519 0.200 0.00 0.00 -0.311 N ATOM 8 C LIG 1 -4.809 -5.415 0.294 0.00 0.00 +0.152 C ATOM 9 C LIG 1 -2.401 -5.079 0.153 0.00 0.00 +0.253 A ATOM 10 O LIG 1 -2.169 -6.286 0.189 0.00 0.00 -0.268 OA ATOM 11 C LIG 1 -2.948 -0.864 0.284 0.00 0.00 +0.035 A ATOM 12 C LIG 1 -1.256 -4.154 0.021 0.00 0.00 +0.093 A ENDROOT BRANCH 1 13 ATOM 13 N LIG 1 -0.332 -1.941 -0.234 0.00 0.00 -0.334 N ATOM 14 H LIG 1 -0.581 -1.021 -0.591 0.00 0.00 +0.147 HD BRANCH 13 16 ATOM 15 C LIG 1 1.288 -2.695 -1.923 0.00 0.00 +0.036 C ATOM 16 C LIG 1 1.089 -2.208 -0.490 0.00 0.00 +0.135 C BRANCH 16 17 ATOM 17 C LIG 1 1.894 -0.915 -0.293 0.00 0.00 +0.149 A ATOM 18 N LIG 1 3.163 -1.019 0.144 0.00 0.00 -0.238 NA ATOM 19 C LIG 1 3.839 0.137 0.315 0.00 0.00 +0.118 A ATOM 20 C LIG 1 3.310 1.390 0.073 0.00 0.00 -0.008 A ATOM 21 C LIG 1 2.009 1.376 -0.396 0.00 0.00 +0.118 A ATOM 22 N LIG 1 1.283 0.258 -0.596 0.00 0.00 -0.238 NA BRANCH 20 23 ATOM 23 C LIG 1 4.056 2.693 0.254 0.00 0.00 +0.026 C ATOM 24 C LIG 1 4.973 2.749 1.493 0.00 0.00 +0.036 C ATOM 25 C LIG 1 6.455 2.662 1.136 0.00 0.00 +0.160 C ATOM 26 O LIG 1 6.645 1.756 0.058 0.00 0.00 -0.380 OA ATOM 27 C LIG 1 6.117 2.243 -1.177 0.00 0.00 +0.160 C ATOM 28 C LIG 1 4.839 3.065 -1.011 0.00 0.00 +0.036 C ENDBRANCH 20 23 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 1 13 BRANCH 6 29 ATOM 29 N LIG 1 -4.433 1.099 0.447 0.00 0.00 -0.313 N ATOM 30 H LIG 1 -5.229 1.352 1.030 0.00 0.00 +0.152 HD BRANCH 29 31 ATOM 31 C LIG 1 -3.558 2.155 0.097 0.00 0.00 +0.053 A ATOM 32 C LIG 1 -3.435 3.310 0.887 0.00 0.00 +0.110 A ATOM 33 C LIG 1 -2.495 4.261 0.509 0.00 0.00 +0.148 A ATOM 34 CL LIG 1 -2.225 5.720 1.386 0.00 0.00 -0.061 Cl ATOM 35 N LIG 1 -1.687 4.156 -0.572 0.00 0.00 -0.242 NA ATOM 36 C LIG 1 -1.828 3.048 -1.322 0.00 0.00 +0.114 A ATOM 37 C LIG 1 -2.731 2.040 -1.030 0.00 0.00 +0.044 A BRANCH 32 38 ATOM 38 C LIG 1 -4.242 3.498 2.050 0.00 0.00 +0.104 C ATOM 39 N LIG 1 -4.935 3.612 2.974 0.00 0.00 -0.191 NA ENDBRANCH 32 38 ENDBRANCH 29 31 ENDBRANCH 6 29 TORSDOF 7